(2E)-2-(3-Methoxy-5-oxo-2(5H)-furanylidene)-3-methyl-4-oxopentylacetate | C13H16O6 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)ZXA1
FormulaC13H16O6
IUPAC InChI Key
UJJFPFBKMYTWKC-VWOVKODVSA-N
IUPAC InChI
InChI=1S/C13H16O6/c1-7(8(2)14)10(6-18-9(3)15)13-11(17-4)5-12(16)19-13/h5,7H,6H2,1-4H3/b13-10+/t7-/m1/s1
IUPAC Name
Common Name(2E)-2-(3-Methoxy-5-oxo-2(5H)-furanylidene)-3-methyl-4-oxopentylacetate
Canonical SMILES (Daylight)
COC1=CC(=O)O/C/1=C(/[C@@H](C(=O)C)C)\COC(=O)C
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID338939
ChemSpider ID31112156
ChEMBL ID 2230201
Visibility Public
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Format

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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Processing Information

QM Processing Stage

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Processing Stage Template Semi-Empirical QM (QM0) DFT QM (QM1) DFT Hessian QM (QM2)
Calculation None Energy Minization Energy Minization Hessian
Level of Theory None Semi-Empirical / SCF DFT (B3LYP/6-31G*) DFT (B3LYP/6-31G*)
Default Size Limit (Atoms) 2000 500 50 40
Content of MD Topology
Charges Derived From None MOPAC Merz-Singh-Kollman Merz-Singh-Kollman
Geometry  User Provided Optimized Optimized Optimized
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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time22:56:33 (hh:mm:ss)

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